Does the structure have inversion symmetry or is it a complex calculation ?
Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." ==================================== Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz and Max Planck Institute for Chemical Physics of Solids 01187 Dresden ________________________________________ Von: [email protected] [[email protected]] im Auftrag von Martin Kroeker [[email protected]] Gesendet: Sonntag, 27. September 2015 12:48 An: [email protected] Betreff: [Wien] Problem in Gap value??(semiconductor not mettalic) @Gerhard: I must say I have seen much worse here on this mailing list, and I suspect Sunday may be a perfectly regular workday for her. That said, there is something strange with this calculation, as people more knowledgeable than me already noted. Did you change something fundamental between calculations, or might two different jobs have run in the same work directory ? It might help to see your case.in1 and/or case.struct as well. -- Dr. Martin Kroeker [email protected] c/o Prof.Dr. Caroline Roehr Institut fuer Anorganische und Analytische Chemie der Universitaet Freiburg _______________________________________________ Wien mailing list [email protected] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html _______________________________________________ Wien mailing list [email protected] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html
